(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C28H35N7O — CID 69022655

IUPAC(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(-c4ccc(N5CCC[C@@H]5C(N)=O)cc4)n3)cc2)CC1
InChIInChI=1S/C28H35N7O/c1-3-33-15-17-34(18-16-33)23-12-8-22(9-13-23)31-28-30-19-20(2)26(32-28)21-6-10-24(11-7-21)35-14-4-5-25(35)27(29)36/h6-13,19,25H,3-5,14-18H2,1-2H3,(H2,29,36)(H,30,31,32)/t25-/m1/s1
InChIKeyUQJGFCPKUBUGCB-RUZDIDTESA-N
MW485.64 g/mol
LogP3.79
Rot. Bonds7

About (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69022655) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69022655
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(-c4ccc(N5CCC[C@@H]5C(N)=O)cc4)n3)cc2)CC1
InChIInChI=1S/C28H35N7O/c1-3-33-15-17-34(18-16-33)23-12-8-22(9-13-23)31-28-30-19-20(2)26(32-28)21-6-10-24(11-7-21)35-14-4-5-25(35)27(29)36/h6-13,19,25H,3-5,14-18H2,1-2H3,(H2,29,36)(H,30,31,32)/t25-/m1/s1
InChIKeyUQJGFCPKUBUGCB-RUZDIDTESA-N
XLogP3.79
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023562
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
CID 91342361
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
1-[5-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 80765393
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69022655) is (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is CCN1CCN(c2ccc(Nc3ncc(C)c(-c4ccc(N5CCC[C@@H]5C(N)=O)cc4)n3)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UQJGFCPKUBUGCB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N7O/c1-3-33-15-17-34(18-16-33)23-12-8-22(9-13-23)31-28-30-19-20(2)26(32-28)21-6-10-24(11-7-21)35-14-4-5-25(35)27(29)36/h6-13,19,25H,3-5,14-18H2,1-2H3,(H2,29,36)(H,30,31,32)/t25-/m1/s1.
What are the key properties of (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 485.64 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69022655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).